2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine

C52H41N3 — CID 170410069

IUPAC2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESCC1(C)c2cc(-c3ccc(C4NC(c5ccc(-c6ccccc6)cc5)=NC(c5ccccc5)N4)cc3)ccc2-c2c(-c3ccccc3)cc3ccccc3c21
InChIInChI=1S/C52H41N3/c1-52(2)46-33-41(30-31-44(46)47-45(37-16-8-4-9-17-37)32-42-20-12-13-21-43(42)48(47)52)36-24-28-40(29-25-36)51-54-49(38-18-10-5-11-19-38)53-50(55-51)39-26-22-35(23-27-39)34-14-6-3-7-15-34/h3-33,49,51,54H,1-2H3,(H,53,55)
InChIKeyOATMBEXGKCPYRN-UHFFFAOYSA-N
MW707.92 g/mol
LogP12.48
Rot. Bonds6

About 2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine

2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 170410069) has the molecular formula C52H41N3 and a molecular weight of 707.92 g/mol. Its IUPAC name is 2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
PubChem CID170410069
Molecular FormulaC52H41N3
Molecular Weight707.92 g/mol
Exact Mass707.33
IUPAC Name2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESCC1(C)c2cc(-c3ccc(C4NC(c5ccc(-c6ccccc6)cc5)=NC(c5ccccc5)N4)cc3)ccc2-c2c(-c3ccccc3)cc3ccccc3c21
InChIInChI=1S/C52H41N3/c1-52(2)46-33-41(30-31-44(46)47-45(37-16-8-4-9-17-37)32-42-20-12-13-21-43(42)48(47)52)36-24-28-40(29-25-36)51-54-49(38-18-10-5-11-19-38)53-50(55-51)39-26-22-35(23-27-39)34-14-6-3-7-15-34/h3-33,49,51,54H,1-2H3,(H,53,55)
InChIKeyOATMBEXGKCPYRN-UHFFFAOYSA-N
XLogP12.48
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.92
LogP ≤ 512.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 170410125
7-[4-[1-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-9,9-dimethylfluorene-2-carbonitrile
CID 139314232
6-[3-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-2-yl]-2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129099540
4-(11,11-dimethyl-6-naphthalen-2-ylbenzo[a]fluoren-9-yl)-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 170411210
4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)-1,6-dihydropyrimidine
CID 170410128
2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4,6-diphenylpyrimidine
CID 170410073
2-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129100996
2-[4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-4-phenyl-1,2,3,9b-tetrahydro-[1]benzofuro[3,2-d]pyrimidine
CID 170410566
N-[4-(11,11-dimethyl-9-phenylbenzo[a]fluoren-6-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 170373595
6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)-2-(4-naphthalen-2-ylphenyl)-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 142504521
7-[4-[2-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-dimethylfluorene-1-carbonitrile
CID 129099191
2-(11,11-dimethylbenzo[b]fluoren-5-yl)-6-(7,7-dimethylbenzo[c]fluoren-5-yl)-4-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167196535

Frequently Asked Questions

What is the IUPAC name of 2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine?
The IUPAC name of 2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine (CID 170410069) is 2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine.
What is the SMILES notation for 2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine?
The canonical SMILES for 2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine is CC1(C)c2cc(-c3ccc(C4NC(c5ccc(-c6ccccc6)cc5)=NC(c5ccccc5)N4)cc3)ccc2-c2c(-c3ccccc3)cc3ccccc3c21.
What is the InChIKey of 2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine?
The InChIKey is OATMBEXGKCPYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H41N3/c1-52(2)46-33-41(30-31-44(46)47-45(37-16-8-4-9-17-37)32-42-20-12-13-21-43(42)48(47)52)36-24-28-40(29-25-36)51-54-49(38-18-10-5-11-19-38)53-50(55-51)39-26-22-35(23-27-39)34-14-6-3-7-15-34/h3-33,49,51,54H,1-2H3,(H,53,55).
What are the key properties of 2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine?
2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 707.92 g/mol, XLogP of 12.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 170410069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).